Comprehensive analysis of 4 descriptors vs 8 targets
Total Models: 32 | Generated on: 2026-01-25 13:42:55
Number of Compounds: 50
Descriptors: Mo, PI, Sz, GA
Target Properties: MW, logP, HBD, HBA, RB, TPSA, Complexity, HeavyAtoms
Total Models Generated: 32
R² Score Distribution:
| Target | Descriptor | Degree | R² | RMSE | MAE | Pearson r | Spearman ρ | Quality |
|---|---|---|---|---|---|---|---|---|
| MW | Mo | 3 | 0.8455 | 238.2285 | 167.9214 | 0.9195 | 0.5177 | Excellent |
| logP | Mo | 3 | 0.7596 | 1.5766 | 1.2299 | 0.8716 | 0.6391 | Good |
| HBD | Mo | 1 | 0.9675 | 1.5359 | 1.1005 | 0.9836 | 0.2083 | Excellent |
| HBA | Mo | 1 | 0.6542 | 5.8120 | 4.1326 | 0.8088 | 0.3354 | Good |
| RB | Mo | 3 | 0.9303 | 5.4907 | 4.0858 | 0.9645 | 0.5183 | Excellent |
| TPSA | Mo | 1 | 0.8804 | 89.9139 | 63.4221 | 0.9383 | 0.3344 | Excellent |
| Complexity | Mo | 1 | 0.9325 | 389.3339 | 270.9392 | 0.9657 | 0.4665 | Excellent |
| HeavyAtoms | Mo | 3 | 0.8538 | 16.4451 | 11.4872 | 0.9240 | 0.5445 | Excellent |
| MW | PI | 3 | 0.8481 | 236.1786 | 168.2484 | 0.9209 | 0.5317 | Excellent |
| logP | PI | 4 | 0.7753 | 1.5243 | 1.1079 | 0.8805 | 0.6593 | Good |
| HBD | PI | 1 | 0.9676 | 1.5341 | 1.1020 | 0.9837 | 0.2159 | Excellent |
| HBA | PI | 1 | 0.6549 | 5.8054 | 4.1333 | 0.8093 | 0.3473 | Good |
| RB | PI | 3 | 0.9299 | 5.5071 | 4.1494 | 0.9643 | 0.5202 | Excellent |
| TPSA | PI | 1 | 0.8807 | 89.8112 | 63.4322 | 0.9384 | 0.3375 | Excellent |
| Complexity | PI | 1 | 0.9332 | 387.4345 | 269.9532 | 0.9660 | 0.4771 | Excellent |
| HeavyAtoms | PI | 3 | 0.8564 | 16.2933 | 11.4854 | 0.9254 | 0.5597 | Excellent |
| MW | Sz | 2 | 0.8429 | 240.1481 | 167.5994 | 0.9181 | 0.5514 | Excellent |
| logP | Sz | 2 | 0.6480 | 1.9079 | 1.2847 | 0.8050 | 0.6382 | Good |
| HBD | Sz | 1 | 0.9691 | 1.4990 | 1.1155 | 0.9844 | 0.2245 | Excellent |
| HBA | Sz | 1 | 0.6542 | 5.8114 | 4.1436 | 0.8088 | 0.3514 | Good |
| RB | Sz | 2 | 0.9232 | 5.7636 | 4.3812 | 0.9608 | 0.5049 | Excellent |
| TPSA | Sz | 1 | 0.8817 | 89.4236 | 64.1553 | 0.9390 | 0.3283 | Excellent |
| Complexity | Sz | 2 | 0.9355 | 380.5887 | 265.5103 | 0.9672 | 0.5147 | Excellent |
| HeavyAtoms | Sz | 2 | 0.8512 | 16.5876 | 11.5933 | 0.9226 | 0.5762 | Excellent |
| MW | GA | 4 | 0.8497 | 234.9628 | 170.8405 | 0.9218 | 0.4892 | Excellent |
| logP | GA | 5 | 0.7575 | 1.5835 | 1.2692 | 0.8704 | 0.7043 | Good |
| HBD | GA | 2 | 0.9673 | 1.5422 | 1.1655 | 0.9835 | 0.1246 | Excellent |
| HBA | GA | 5 | 0.6753 | 5.6319 | 4.0808 | 0.8217 | 0.4372 | Good |
| RB | GA | 4 | 0.9290 | 5.5405 | 4.4002 | 0.9639 | 0.4935 | Excellent |
| TPSA | GA | 5 | 0.8875 | 87.2179 | 64.1604 | 0.9421 | 0.3412 | Excellent |
| Complexity | GA | 2 | 0.9341 | 384.7692 | 272.9424 | 0.9665 | 0.4555 | Excellent |
| HeavyAtoms | GA | 4 | 0.8584 | 16.1822 | 11.6725 | 0.9265 | 0.5152 | Excellent |
| Target | Best Descriptor | Degree | R² | RMSE | Pearson r | Spearman ρ | Quality |
|---|---|---|---|---|---|---|---|
| MW | GA | 4 | 0.8497 | 234.9628 | 0.9218 | 0.4892 | Excellent |
| logP | PI | 4 | 0.7753 | 1.5243 | 0.8805 | 0.6593 | Good |
| HBD | Sz | 1 | 0.9691 | 1.4990 | 0.9844 | 0.2245 | Excellent |
| HBA | GA | 5 | 0.6753 | 5.6319 | 0.8217 | 0.4372 | Good |
| RB | Mo | 3 | 0.9303 | 5.4907 | 0.9645 | 0.5183 | Excellent |
| TPSA | GA | 5 | 0.8875 | 87.2179 | 0.9421 | 0.3412 | Excellent |
| Complexity | Sz | 2 | 0.9355 | 380.5887 | 0.9672 | 0.5147 | Excellent |
| HeavyAtoms | GA | 4 | 0.8584 | 16.1822 | 0.9265 | 0.5152 | Excellent |